REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t3d_1_A DATA FIRST_RESID 2 DATA SEQUENCE SCEELEIVWN NIKAEARTLA DCEPXLASFY HATLLKHENL GSALSYXLAN DATA SEQUENCE KLSSPIXPAI AIREVVEEAY AADPEXIASA ACDIQAVRTR DPAVDKYSTP DATA SEQUENCE LLYLKGFHAL QAYRIGHWLW NQGRRALAIF LQNQVSVTFQ VDIHPAAKIG DATA SEQUENCE RGIXLDHATG IVVGETAVIE NDVSILQSVT LGGTGKSGGD RHPKIREGVX DATA SEQUENCE IGAGAKILGN IEVGRGAKIG AGSVVLQPVP PHTTAAGVPA RIVGKPDSDK DATA SEQUENCE PSXDXDQHFN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 C N 0.893 120.189 119.300 -0.007 0.000 2.419 3 C HA 0.095 4.555 4.460 0.001 0.000 0.281 3 C C 1.978 176.963 174.990 -0.008 0.000 1.336 3 C CA 1.903 60.913 59.018 -0.013 0.000 1.770 3 C CB -1.749 25.981 27.740 -0.015 0.000 1.929 3 C HN 0.924 nan 8.230 nan 0.000 0.509 4 E N 1.150 121.347 120.200 -0.005 0.000 2.046 4 E HA -0.090 4.260 4.350 0.001 0.000 0.190 4 E C 2.158 178.755 176.600 -0.005 0.000 0.982 4 E CA 1.623 58.021 56.400 -0.003 0.000 0.800 4 E CB -0.340 29.358 29.700 -0.003 0.000 0.756 4 E HN 0.738 nan 8.360 nan 0.000 0.449 5 E N 0.262 120.459 120.200 -0.004 0.000 2.153 5 E HA -0.173 4.178 4.350 0.001 0.000 0.194 5 E C 1.920 178.515 176.600 -0.009 0.000 0.988 5 E CA 0.574 56.970 56.400 -0.006 0.000 0.811 5 E CB -0.084 29.619 29.700 0.004 0.000 0.746 5 E HN 0.085 nan 8.360 nan 0.000 0.466 6 L N 1.510 122.733 121.223 -0.001 0.000 1.989 6 L HA -0.198 4.142 4.340 0.001 0.000 0.211 6 L C 2.133 179.022 176.870 0.032 0.000 1.071 6 L CA 1.890 56.734 54.840 0.007 0.000 0.749 6 L CB -0.366 41.686 42.059 -0.011 0.000 0.890 6 L HN -0.054 nan 8.230 nan 0.000 0.431 7 E N -0.389 119.829 120.200 0.030 0.000 2.209 7 E HA -0.222 4.129 4.350 0.001 0.000 0.196 7 E C 2.117 178.742 176.600 0.043 0.000 0.993 7 E CA 1.357 57.800 56.400 0.071 0.000 0.819 7 E CB -0.459 29.268 29.700 0.045 0.000 0.745 7 E HN 0.636 nan 8.360 nan 0.000 0.477 8 I N -0.789 119.767 120.570 -0.022 0.000 2.406 8 I HA -0.161 4.009 4.170 0.001 0.000 0.249 8 I C 2.000 177.994 176.117 -0.205 0.000 1.122 8 I CA 0.709 61.953 61.300 -0.093 0.000 1.431 8 I CB -0.138 37.812 38.000 -0.083 0.000 1.087 8 I HN -0.126 nan 8.210 nan 0.000 0.424 9 V N 0.785 120.579 119.914 -0.201 0.000 2.332 9 V HA -0.315 3.805 4.120 0.001 0.000 0.248 9 V C 2.243 178.198 176.094 -0.233 0.000 1.055 9 V CA 2.516 64.602 62.300 -0.357 0.000 1.038 9 V CB -1.120 30.609 31.823 -0.157 0.000 0.651 9 V HN 0.733 nan 8.190 nan 0.000 0.450 10 W N 1.102 122.284 121.300 -0.198 0.000 2.381 10 W HA -0.177 4.483 4.660 0.001 0.000 0.301 10 W C 2.185 178.620 176.519 -0.141 0.000 1.205 10 W CA 1.777 59.037 57.345 -0.142 0.000 1.285 10 W CB -0.321 29.080 29.460 -0.098 0.000 1.133 10 W HN 0.386 nan 8.180 nan 0.000 0.521 11 N N 0.390 118.897 118.700 -0.321 0.000 2.166 11 N HA -0.224 4.516 4.740 0.001 0.000 0.186 11 N C 1.460 176.735 175.510 -0.392 0.000 1.019 11 N CA 1.429 54.268 53.050 -0.353 0.000 0.856 11 N CB -0.420 37.967 38.487 -0.167 0.000 0.993 11 N HN 0.119 nan 8.380 nan 0.000 0.426 12 N N 1.189 119.658 118.700 -0.385 0.000 2.120 12 N HA -0.075 4.666 4.740 0.001 0.000 0.188 12 N C 1.801 177.105 175.510 -0.342 0.000 1.024 12 N CA 0.824 53.665 53.050 -0.349 0.000 0.852 12 N CB -0.146 38.038 38.487 -0.505 0.000 1.003 12 N HN 0.270 nan 8.380 nan 0.000 0.424 13 I N 1.703 122.001 120.570 -0.454 0.000 2.163 13 I HA -0.274 3.896 4.170 0.001 0.000 0.243 13 I C 2.310 178.099 176.117 -0.546 0.000 1.085 13 I CA 1.260 62.294 61.300 -0.445 0.000 1.347 13 I CB -0.112 37.598 38.000 -0.483 0.000 1.044 13 I HN 0.085 nan 8.210 nan 0.000 0.408 14 K N 0.685 120.617 120.400 -0.779 0.000 2.026 14 K HA -0.141 4.180 4.320 0.001 0.000 0.208 14 K C 2.292 178.686 176.600 -0.342 0.000 1.048 14 K CA 1.480 57.414 56.287 -0.589 0.000 0.929 14 K CB -0.297 31.844 32.500 -0.599 0.000 0.713 14 K HN 0.313 nan 8.250 nan 0.000 0.439 15 A N 1.891 124.533 122.820 -0.298 0.000 1.908 15 A HA -0.241 4.079 4.320 0.001 0.000 0.218 15 A C 1.947 179.429 177.584 -0.170 0.000 1.181 15 A CA 1.748 53.669 52.037 -0.192 0.000 0.627 15 A CB -0.486 18.420 19.000 -0.157 0.000 0.818 15 A HN 0.347 nan 8.150 nan 0.000 0.445 16 E N -0.324 119.766 120.200 -0.183 0.000 2.077 16 E HA -0.107 4.243 4.350 0.001 0.000 0.193 16 E C 2.301 178.776 176.600 -0.209 0.000 0.989 16 E CA 0.980 57.285 56.400 -0.158 0.000 0.800 16 E CB -0.320 29.302 29.700 -0.129 0.000 0.746 16 E HN 0.631 nan 8.360 nan 0.000 0.452 17 A N 1.469 124.141 122.820 -0.246 0.000 1.933 17 A HA -0.211 4.110 4.320 0.001 0.000 0.218 17 A C 2.039 179.492 177.584 -0.218 0.000 1.175 17 A CA 1.297 53.168 52.037 -0.276 0.000 0.628 17 A CB -0.377 18.487 19.000 -0.227 0.000 0.814 17 A HN 0.085 nan 8.150 nan 0.000 0.444 18 R N -0.984 119.424 120.500 -0.153 0.000 2.073 18 R HA -0.094 4.247 4.340 0.001 0.000 0.234 18 R C 2.266 178.514 176.300 -0.085 0.000 1.134 18 R CA 1.851 57.897 56.100 -0.090 0.000 0.952 18 R CB -0.816 29.438 30.300 -0.077 0.000 0.850 18 R HN 0.534 nan 8.270 nan 0.000 0.433 19 T N 1.781 116.270 114.554 -0.107 0.000 2.746 19 T HA -0.080 4.270 4.350 0.001 0.000 0.267 19 T C 1.946 176.581 174.700 -0.108 0.000 1.039 19 T CA 1.038 63.085 62.100 -0.088 0.000 1.142 19 T CB -0.163 68.654 68.868 -0.085 0.000 0.866 19 T HN 0.114 nan 8.240 nan 0.000 0.444 20 L N 0.843 121.932 121.223 -0.223 0.000 2.046 20 L HA -0.090 4.250 4.340 0.001 0.000 0.208 20 L C 3.061 179.839 176.870 -0.153 0.000 1.077 20 L CA 1.282 55.914 54.840 -0.347 0.000 0.747 20 L CB -0.697 40.806 42.059 -0.927 0.000 0.896 20 L HN 0.236 nan 8.230 nan 0.000 0.432 21 A N -0.276 122.498 122.820 -0.077 0.000 1.933 21 A HA -0.223 4.097 4.320 0.001 0.000 0.218 21 A C 1.899 179.556 177.584 0.121 0.000 1.175 21 A CA 1.957 54.109 52.037 0.192 0.000 0.628 21 A CB -0.476 18.624 19.000 0.167 0.000 0.814 21 A HN 0.372 nan 8.150 nan 0.000 0.444 22 D N -0.935 119.493 120.400 0.047 0.000 2.269 22 D HA -0.056 4.584 4.640 0.001 0.000 0.208 22 D C 1.674 178.001 176.300 0.045 0.000 0.963 22 D CA 1.018 55.041 54.000 0.037 0.000 0.864 22 D CB -0.288 40.518 40.800 0.010 0.000 0.936 22 D HN 0.468 nan 8.370 nan 0.000 0.505 23 C N 0.066 119.398 119.300 0.054 0.000 2.634 23 C HA 0.150 4.610 4.460 0.001 0.000 0.268 23 C C 0.957 176.000 174.990 0.089 0.000 1.322 23 C CA -0.339 58.713 59.018 0.057 0.000 1.737 23 C CB -0.095 27.668 27.740 0.039 0.000 1.976 23 C HN 0.077 nan 8.230 nan 0.000 0.547 24 E N 1.278 121.565 120.200 0.145 0.000 2.731 24 E HA 0.320 4.670 4.350 0.001 0.000 0.248 24 E C -2.389 174.303 176.600 0.153 0.000 1.084 24 E CA -2.050 54.447 56.400 0.163 0.000 0.776 24 E CB 0.620 30.465 29.700 0.242 0.000 1.404 24 E HN 0.201 nan 8.360 nan 0.000 0.395 28 A N 0.306 123.200 122.820 0.124 0.000 1.883 28 A HA -0.173 4.147 4.320 0.001 0.000 0.217 28 A C 2.257 179.941 177.584 0.167 0.000 1.186 28 A CA 2.552 54.714 52.037 0.208 0.000 0.624 28 A CB -0.347 18.734 19.000 0.134 0.000 0.822 28 A HN 0.339 nan 8.150 nan 0.000 0.444 29 S N -1.460 114.307 115.700 0.111 0.000 2.402 29 S HA -0.082 4.389 4.470 0.001 0.000 0.229 29 S C 1.595 176.290 174.600 0.159 0.000 1.021 29 S CA 1.236 59.510 58.200 0.122 0.000 0.974 29 S CB -0.489 62.764 63.200 0.089 0.000 0.800 29 S HN 0.636 nan 8.310 nan 0.000 0.484 30 F N 1.260 121.180 119.950 -0.051 0.000 2.113 30 F HA -0.154 4.373 4.527 0.001 0.000 0.297 30 F C 1.909 177.673 175.800 -0.061 0.000 1.103 30 F CA 1.354 59.300 58.000 -0.090 0.000 1.248 30 F CB -0.407 38.460 39.000 -0.222 0.000 0.999 30 F HN 0.198 nan 8.300 nan 0.000 0.475 31 Y N -0.893 119.375 120.300 -0.053 0.000 2.207 31 Y HA -0.325 4.226 4.550 0.001 0.000 0.287 31 Y C 2.832 178.643 175.900 -0.148 0.000 1.156 31 Y CA 1.492 59.490 58.100 -0.170 0.000 1.182 31 Y CB -0.823 37.637 38.460 -0.000 0.000 0.979 31 Y HN 0.262 nan 8.280 nan 0.000 0.521 32 H N 0.065 119.141 119.070 0.011 0.000 2.357 32 H HA -0.130 4.426 4.556 0.001 0.000 0.301 32 H C 2.170 177.387 175.328 -0.186 0.000 1.082 32 H CA 1.300 57.313 56.048 -0.060 0.000 1.342 32 H CB 0.113 29.861 29.762 -0.023 0.000 1.389 32 H HN 0.382 nan 8.280 nan 0.000 0.511 33 A N 0.197 122.899 122.820 -0.195 0.000 1.898 33 A HA -0.114 4.206 4.320 0.001 0.000 0.214 33 A C 2.648 179.802 177.584 -0.716 0.000 1.183 33 A CA 1.895 53.715 52.037 -0.362 0.000 0.622 33 A CB -0.865 18.085 19.000 -0.084 0.000 0.824 33 A HN 0.654 nan 8.150 nan 0.000 0.444 34 T N -2.318 111.910 114.554 -0.543 0.000 2.851 34 T HA 0.127 4.477 4.350 0.001 0.000 0.262 34 T C 1.694 176.348 174.700 -0.078 0.000 1.043 34 T CA 1.385 63.225 62.100 -0.433 0.000 1.140 34 T CB -0.213 68.381 68.868 -0.457 0.000 0.872 34 T HN 0.264 nan 8.240 nan 0.000 0.446 35 L N -0.718 120.436 121.223 -0.116 0.000 2.614 35 L HA 0.422 4.763 4.340 0.001 0.000 0.185 35 L C 2.514 179.373 176.870 -0.020 0.000 1.098 35 L CA 0.065 54.946 54.840 0.068 0.000 0.852 35 L CB -0.269 41.760 42.059 -0.051 0.000 1.213 35 L HN 0.084 nan 8.230 nan 0.000 0.491 36 L N 0.458 121.569 121.223 -0.187 0.000 2.201 36 L HA -0.121 4.220 4.340 0.001 0.000 0.212 36 L C 2.280 178.974 176.870 -0.293 0.000 1.105 36 L CA 1.187 55.912 54.840 -0.192 0.000 0.775 36 L CB -0.378 41.610 42.059 -0.118 0.000 0.913 36 L HN 0.217 nan 8.230 nan 0.000 0.440 37 K N -1.238 118.816 120.400 -0.578 0.000 2.432 37 K HA 0.011 4.331 4.320 0.001 0.000 0.196 37 K C 0.155 176.497 176.600 -0.430 0.000 1.038 37 K CA 0.296 56.232 56.287 -0.585 0.000 0.986 37 K CB 0.092 32.112 32.500 -0.800 0.000 0.782 37 K HN 0.308 nan 8.250 nan 0.000 0.485 38 H N 0.226 119.289 119.070 -0.012 0.000 2.483 38 H HA 0.153 4.710 4.556 0.001 0.000 0.338 38 H C 0.719 176.105 175.328 0.096 0.000 1.152 38 H CA -0.170 55.868 56.048 -0.016 0.000 1.264 38 H CB 1.577 31.278 29.762 -0.101 0.000 1.510 38 H HN -0.049 nan 8.280 nan 0.000 0.530 39 E N 1.012 121.247 120.200 0.058 0.000 2.481 39 E HA 0.026 4.376 4.350 0.001 0.000 0.198 39 E C -0.292 176.129 176.600 -0.297 0.000 1.027 39 E CA 0.003 56.429 56.400 0.043 0.000 0.900 39 E CB 0.320 30.026 29.700 0.010 0.000 0.993 39 E HN 0.686 nan 8.360 nan 0.000 0.482 40 N N -1.549 116.655 118.700 -0.826 0.000 2.823 40 N HA 0.045 4.786 4.740 0.001 0.000 0.251 40 N C 0.124 174.697 175.510 -1.563 0.000 1.392 40 N CA -0.627 51.680 53.050 -1.238 0.000 0.864 40 N CB 0.588 38.753 38.487 -0.537 0.000 1.481 40 N HN -0.170 nan 8.380 nan 0.000 0.508 41 L N 0.434 120.983 121.223 -1.124 0.000 2.083 41 L HA 0.242 4.583 4.340 0.001 0.000 0.209 41 L C 1.931 178.525 176.870 -0.459 0.000 1.083 41 L CA 2.452 56.897 54.840 -0.659 0.000 0.752 41 L CB -1.012 40.942 42.059 -0.175 0.000 0.899 41 L HN 0.903 nan 8.230 nan 0.000 0.433 42 G N -1.575 106.961 108.800 -0.441 0.000 2.446 42 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 42 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 42 G C 1.601 176.381 174.900 -0.199 0.000 1.168 42 G CA 0.917 45.804 45.100 -0.356 0.000 0.771 42 G HN 0.474 nan 8.290 nan 0.000 0.551 43 S N 0.918 116.428 115.700 -0.316 0.000 2.368 43 S HA 0.024 4.495 4.470 0.001 0.000 0.224 43 S C 2.788 177.037 174.600 -0.585 0.000 1.029 43 S CA 1.166 59.148 58.200 -0.363 0.000 0.988 43 S CB -0.351 62.626 63.200 -0.372 0.000 0.838 43 S HN 0.592 nan 8.310 nan 0.000 0.462 44 A N 1.334 123.797 122.820 -0.596 0.000 1.902 44 A HA 0.004 4.325 4.320 0.001 0.000 0.217 44 A C 2.124 179.681 177.584 -0.044 0.000 1.181 44 A CA 1.111 52.942 52.037 -0.344 0.000 0.623 44 A CB -0.716 18.260 19.000 -0.040 0.000 0.818 44 A HN 0.438 nan 8.150 nan 0.000 0.443 45 L N 0.377 121.601 121.223 0.001 0.000 2.046 45 L HA -0.202 4.138 4.340 0.001 0.000 0.208 45 L C 3.104 180.077 176.870 0.172 0.000 1.077 45 L CA 1.720 56.656 54.840 0.160 0.000 0.747 45 L CB -0.412 41.758 42.059 0.185 0.000 0.896 45 L HN 0.632 nan 8.230 nan 0.000 0.432 46 S N -1.327 114.459 115.700 0.144 0.000 2.383 46 S HA -0.214 4.257 4.470 0.001 0.000 0.227 46 S C 1.122 175.739 174.600 0.027 0.000 1.026 46 S CA 0.171 58.398 58.200 0.045 0.000 0.981 46 S CB -0.685 62.513 63.200 -0.004 0.000 0.818 46 S HN 0.310 nan 8.310 nan 0.000 0.472 50 A N 0.626 123.410 122.820 -0.060 0.000 1.902 50 A HA -0.165 4.156 4.320 0.001 0.000 0.217 50 A C 1.741 179.263 177.584 -0.103 0.000 1.181 50 A CA 2.202 54.183 52.037 -0.094 0.000 0.623 50 A CB -0.489 18.427 19.000 -0.140 0.000 0.818 50 A HN 0.499 nan 8.150 nan 0.000 0.443 51 N N -0.518 118.097 118.700 -0.141 0.000 2.188 51 N HA -0.089 4.652 4.740 0.001 0.000 0.184 51 N C 1.655 177.156 175.510 -0.016 0.000 1.018 51 N CA 1.419 54.409 53.050 -0.099 0.000 0.858 51 N CB -0.187 38.233 38.487 -0.110 0.000 0.989 51 N HN 0.516 nan 8.380 nan 0.000 0.426 52 K N 0.293 120.705 120.400 0.019 0.000 2.137 52 K HA 0.205 4.526 4.320 0.001 0.000 0.202 52 K C 1.733 178.301 176.600 -0.054 0.000 1.052 52 K CA 0.360 56.693 56.287 0.077 0.000 0.961 52 K CB 0.156 32.811 32.500 0.258 0.000 0.741 52 K HN 0.065 nan 8.250 nan 0.000 0.452 53 L N 0.633 121.811 121.223 -0.075 0.000 2.554 53 L HA 0.081 4.422 4.340 0.001 0.000 0.226 53 L C 0.741 177.564 176.870 -0.079 0.000 1.137 53 L CA -0.254 54.500 54.840 -0.145 0.000 0.863 53 L CB -0.061 41.945 42.059 -0.090 0.000 0.985 53 L HN 0.041 nan 8.230 nan 0.000 0.451 54 S N 0.601 116.273 115.700 -0.046 0.000 2.593 54 S HA 0.085 4.556 4.470 0.001 0.000 0.300 54 S C 0.304 174.899 174.600 -0.008 0.000 1.267 54 S CA 0.057 58.245 58.200 -0.020 0.000 1.065 54 S CB 0.149 63.334 63.200 -0.026 0.000 0.807 54 S HN 0.469 nan 8.310 nan 0.000 0.499 55 S N 4.073 119.789 115.700 0.026 0.000 2.638 55 S HA 0.637 5.107 4.470 0.001 0.000 0.274 55 S C -2.420 172.201 174.600 0.035 0.000 1.157 55 S CA -1.136 57.086 58.200 0.036 0.000 0.826 55 S CB 0.946 64.194 63.200 0.079 0.000 1.139 55 S HN 0.436 nan 8.310 nan 0.000 0.474 56 P HA 0.106 nan 4.420 nan 0.000 0.218 56 P C 0.451 177.755 177.300 0.007 0.000 1.148 56 P CA 0.795 63.903 63.100 0.014 0.000 0.822 56 P CB -0.202 31.505 31.700 0.012 0.000 0.784 60 A N 0.470 123.269 122.820 -0.035 0.000 1.927 60 A HA -0.194 4.126 4.320 0.001 0.000 0.220 60 A C 1.847 179.390 177.584 -0.069 0.000 1.185 60 A CA 2.092 54.089 52.037 -0.066 0.000 0.639 60 A CB -0.837 18.103 19.000 -0.101 0.000 0.820 60 A HN 0.628 nan 8.150 nan 0.000 0.451 61 I N -1.050 119.489 120.570 -0.052 0.000 2.315 61 I HA -0.192 3.979 4.170 0.001 0.000 0.248 61 I C 2.585 178.681 176.117 -0.034 0.000 1.117 61 I CA 1.275 62.550 61.300 -0.042 0.000 1.404 61 I CB -0.196 37.789 38.000 -0.025 0.000 1.071 61 I HN 0.354 nan 8.210 nan 0.000 0.419 62 A N 1.164 123.966 122.820 -0.029 0.000 1.872 62 A HA -0.116 4.204 4.320 0.001 0.000 0.214 62 A C 2.183 179.753 177.584 -0.024 0.000 1.187 62 A CA 1.225 53.248 52.037 -0.024 0.000 0.614 62 A CB -0.787 18.200 19.000 -0.022 0.000 0.826 62 A HN 0.456 nan 8.150 nan 0.000 0.442 63 I N -0.713 119.845 120.570 -0.020 0.000 2.145 63 I HA -0.340 3.830 4.170 0.001 0.000 0.244 63 I C 2.754 178.838 176.117 -0.055 0.000 1.075 63 I CA 2.003 63.290 61.300 -0.021 0.000 1.332 63 I CB -0.373 37.618 38.000 -0.014 0.000 1.033 63 I HN 0.372 nan 8.210 nan 0.000 0.410 64 R N 0.988 121.448 120.500 -0.067 0.000 2.096 64 R HA -0.183 4.158 4.340 0.001 0.000 0.235 64 R C 2.153 178.401 176.300 -0.086 0.000 1.127 64 R CA 1.554 57.604 56.100 -0.083 0.000 0.968 64 R CB -0.068 30.189 30.300 -0.073 0.000 0.861 64 R HN 0.443 nan 8.270 nan 0.000 0.440 65 E N -0.407 119.757 120.200 -0.061 0.000 2.153 65 E HA -0.162 4.188 4.350 0.001 0.000 0.194 65 E C 1.969 178.523 176.600 -0.076 0.000 0.988 65 E CA 1.339 57.705 56.400 -0.057 0.000 0.811 65 E CB 0.065 29.747 29.700 -0.031 0.000 0.746 65 E HN 0.169 nan 8.360 nan 0.000 0.466 66 V N 0.985 120.860 119.914 -0.066 0.000 2.307 66 V HA -0.220 3.900 4.120 0.001 0.000 0.245 66 V C 2.360 178.350 176.094 -0.174 0.000 1.045 66 V CA 1.280 63.549 62.300 -0.052 0.000 1.024 66 V CB -0.271 31.553 31.823 0.002 0.000 0.651 66 V HN 0.125 nan 8.190 nan 0.000 0.449 67 V N -0.153 119.619 119.914 -0.236 0.000 2.332 67 V HA -0.226 3.895 4.120 0.001 0.000 0.248 67 V C 2.535 178.265 176.094 -0.608 0.000 1.055 67 V CA 1.935 63.957 62.300 -0.463 0.000 1.038 67 V CB -0.631 30.951 31.823 -0.403 0.000 0.651 67 V HN 0.579 nan 8.190 nan 0.000 0.450 68 E N -0.266 119.735 120.200 -0.332 0.000 2.152 68 E HA -0.213 4.137 4.350 0.001 0.000 0.192 68 E C 2.200 178.670 176.600 -0.218 0.000 0.983 68 E CA 0.935 57.209 56.400 -0.211 0.000 0.818 68 E CB -0.112 29.530 29.700 -0.097 0.000 0.758 68 E HN 0.731 nan 8.360 nan 0.000 0.467 69 E N 0.891 120.953 120.200 -0.229 0.000 2.077 69 E HA -0.178 4.173 4.350 0.001 0.000 0.193 69 E C 1.996 178.291 176.600 -0.509 0.000 0.989 69 E CA 1.043 57.314 56.400 -0.215 0.000 0.800 69 E CB 0.030 29.682 29.700 -0.080 0.000 0.746 69 E HN 0.156 nan 8.360 nan 0.000 0.452 70 A N 0.335 122.626 122.820 -0.882 0.000 1.873 70 A HA -0.159 4.161 4.320 0.001 0.000 0.215 70 A C 1.994 179.073 177.584 -0.841 0.000 1.186 70 A CA 1.260 52.318 52.037 -1.632 0.000 0.616 70 A CB -1.016 17.145 19.000 -1.399 0.000 0.823 70 A HN 0.480 nan 8.150 nan 0.000 0.442 71 Y N -0.327 119.671 120.300 -0.503 0.000 2.224 71 Y HA -0.193 4.358 4.550 0.001 0.000 0.289 71 Y C 2.986 178.738 175.900 -0.247 0.000 1.146 71 Y CA 0.350 58.260 58.100 -0.317 0.000 1.182 71 Y CB -0.215 38.112 38.460 -0.221 0.000 0.983 71 Y HN 0.401 nan 8.280 nan 0.000 0.524 72 A N 0.391 123.168 122.820 -0.072 0.000 1.902 72 A HA -0.191 4.129 4.320 0.001 0.000 0.217 72 A C 2.357 179.911 177.584 -0.051 0.000 1.181 72 A CA 1.803 53.807 52.037 -0.056 0.000 0.623 72 A CB -1.003 17.968 19.000 -0.048 0.000 0.818 72 A HN 0.423 nan 8.150 nan 0.000 0.443 73 A N -1.557 121.207 122.820 -0.094 0.000 2.016 73 A HA 0.102 4.422 4.320 0.001 0.000 0.217 73 A C 0.957 178.568 177.584 0.045 0.000 1.162 73 A CA 1.542 53.597 52.037 0.030 0.000 0.662 73 A CB -0.024 19.099 19.000 0.206 0.000 0.812 73 A HN 0.389 nan 8.150 nan 0.000 0.450 74 D N -1.859 118.506 120.400 -0.058 0.000 2.517 74 D HA 0.264 4.905 4.640 0.001 0.000 0.263 74 D C -2.300 173.989 176.300 -0.019 0.000 1.233 74 D CA -1.509 52.496 54.000 0.008 0.000 0.849 74 D CB 0.912 41.756 40.800 0.073 0.000 1.261 74 D HN -0.010 nan 8.370 nan 0.000 0.516 75 P HA -0.066 nan 4.420 nan 0.000 0.225 75 P C 0.527 177.778 177.300 -0.081 0.000 1.148 75 P CA 0.548 63.605 63.100 -0.073 0.000 0.779 75 P CB 0.440 32.102 31.700 -0.064 0.000 0.780 79 A N 0.664 123.423 122.820 -0.100 0.000 1.940 79 A HA -0.162 4.159 4.320 0.001 0.000 0.219 79 A C 2.246 179.834 177.584 0.005 0.000 1.176 79 A CA 2.660 54.676 52.037 -0.034 0.000 0.631 79 A CB -0.552 18.434 19.000 -0.023 0.000 0.814 79 A HN 0.416 nan 8.150 nan 0.000 0.446 80 S N -0.344 115.360 115.700 0.006 0.000 2.355 80 S HA -0.009 4.461 4.470 0.001 0.000 0.222 80 S C 2.359 177.003 174.600 0.073 0.000 1.031 80 S CA 1.118 59.342 58.200 0.039 0.000 0.993 80 S CB -0.492 62.732 63.200 0.041 0.000 0.859 80 S HN 0.814 nan 8.310 nan 0.000 0.453 81 A N 1.749 124.611 122.820 0.071 0.000 1.892 81 A HA -0.032 4.288 4.320 0.001 0.000 0.218 81 A C 2.365 180.109 177.584 0.267 0.000 1.188 81 A CA 1.934 54.083 52.037 0.188 0.000 0.631 81 A CB -1.206 17.892 19.000 0.164 0.000 0.822 81 A HN 0.533 nan 8.150 nan 0.000 0.447 82 A N -1.077 121.828 122.820 0.143 0.000 1.940 82 A HA -0.195 4.125 4.320 0.001 0.000 0.219 82 A C 2.308 179.969 177.584 0.127 0.000 1.176 82 A CA 1.795 53.907 52.037 0.125 0.000 0.631 82 A CB -1.281 17.760 19.000 0.068 0.000 0.814 82 A HN 0.638 nan 8.150 nan 0.000 0.446 83 C N -0.458 118.906 119.300 0.107 0.000 2.440 83 C HA -0.058 4.402 4.460 0.001 0.000 0.278 83 C C 2.289 177.346 174.990 0.112 0.000 1.295 83 C CA 0.880 59.955 59.018 0.094 0.000 1.738 83 C CB -1.117 26.665 27.740 0.069 0.000 1.987 83 C HN 0.596 nan 8.230 nan 0.000 0.492 84 D N 0.997 121.496 120.400 0.165 0.000 2.144 84 D HA -0.060 4.581 4.640 0.001 0.000 0.199 84 D C 1.917 178.338 176.300 0.201 0.000 0.984 84 D CA 1.051 55.179 54.000 0.213 0.000 0.834 84 D CB -0.359 40.630 40.800 0.314 0.000 0.955 84 D HN 0.462 nan 8.370 nan 0.000 0.465 85 I N 0.672 121.345 120.570 0.172 0.000 2.179 85 I HA -0.250 3.920 4.170 0.001 0.000 0.242 85 I C 2.526 178.636 176.117 -0.012 0.000 1.088 85 I CA 0.914 62.190 61.300 -0.040 0.000 1.357 85 I CB -0.108 37.860 38.000 -0.054 0.000 1.051 85 I HN -0.069 nan 8.210 nan 0.000 0.409 86 Q N 0.610 120.451 119.800 0.068 0.000 2.084 86 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 86 Q C 2.402 178.391 176.000 -0.019 0.000 0.978 86 Q CA 1.905 57.730 55.803 0.036 0.000 0.844 86 Q CB -0.396 28.403 28.738 0.102 0.000 0.898 86 Q HN 0.569 nan 8.270 nan 0.000 0.426 87 A N 0.042 122.869 122.820 0.012 0.000 1.873 87 A HA -0.182 4.138 4.320 0.001 0.000 0.218 87 A C 2.406 179.969 177.584 -0.034 0.000 1.193 87 A CA 1.997 54.034 52.037 -0.001 0.000 0.629 87 A CB -0.861 18.154 19.000 0.024 0.000 0.826 87 A HN 0.239 nan 8.150 nan 0.000 0.447 88 V N 0.021 119.908 119.914 -0.044 0.000 2.307 88 V HA -0.239 3.881 4.120 0.001 0.000 0.245 88 V C 2.687 178.710 176.094 -0.119 0.000 1.045 88 V CA 2.271 64.524 62.300 -0.079 0.000 1.024 88 V CB -0.818 30.948 31.823 -0.095 0.000 0.651 88 V HN 0.690 nan 8.190 nan 0.000 0.449 89 R N 0.554 120.952 120.500 -0.169 0.000 2.081 89 R HA -0.174 4.167 4.340 0.001 0.000 0.235 89 R C 2.384 178.573 176.300 -0.184 0.000 1.131 89 R CA 2.138 58.096 56.100 -0.235 0.000 0.960 89 R CB -0.429 29.605 30.300 -0.443 0.000 0.856 89 R HN 0.699 nan 8.270 nan 0.000 0.436 90 T N -2.257 112.211 114.554 -0.144 0.000 2.985 90 T HA 0.037 4.387 4.350 0.001 0.000 0.266 90 T C 1.768 176.427 174.700 -0.068 0.000 1.076 90 T CA 0.577 62.619 62.100 -0.097 0.000 1.135 90 T CB -0.033 68.796 68.868 -0.065 0.000 0.890 90 T HN 0.321 nan 8.240 nan 0.000 0.480 91 R N 0.727 121.190 120.500 -0.063 0.000 2.254 91 R HA 0.256 4.597 4.340 0.001 0.000 0.193 91 R C 0.013 176.283 176.300 -0.051 0.000 0.929 91 R CA 0.282 56.355 56.100 -0.046 0.000 1.038 91 R CB 0.205 30.484 30.300 -0.035 0.000 1.009 91 R HN 0.289 nan 8.270 nan 0.000 0.512 92 D N 1.384 121.743 120.400 -0.068 0.000 2.427 92 D HA 0.128 4.768 4.640 0.001 0.000 0.226 92 D C -1.741 174.519 176.300 -0.066 0.000 1.076 92 D CA -2.648 51.309 54.000 -0.072 0.000 0.849 92 D CB 1.684 42.426 40.800 -0.098 0.000 1.052 92 D HN -0.135 nan 8.370 nan 0.000 0.515 93 P HA -0.022 nan 4.420 nan 0.000 0.226 93 P C 0.838 178.116 177.300 -0.037 0.000 1.153 93 P CA 0.366 63.443 63.100 -0.039 0.000 0.777 93 P CB 0.234 31.920 31.700 -0.025 0.000 0.794 94 A N -0.411 122.387 122.820 -0.036 0.000 2.206 94 A HA 0.122 4.443 4.320 0.001 0.000 0.211 94 A C 0.980 178.539 177.584 -0.041 0.000 1.158 94 A CA 0.538 52.557 52.037 -0.030 0.000 0.761 94 A CB -0.428 18.561 19.000 -0.018 0.000 0.801 94 A HN 0.094 nan 8.150 nan 0.000 0.473 95 V N 1.574 121.451 119.914 -0.061 0.000 2.378 95 V HA 0.279 4.400 4.120 0.001 0.000 0.288 95 V C -0.371 175.668 176.094 -0.091 0.000 1.016 95 V CA -0.202 62.056 62.300 -0.071 0.000 0.840 95 V CB 1.549 33.314 31.823 -0.097 0.000 0.994 95 V HN 0.588 nan 8.190 nan 0.000 0.431 96 D N 2.416 122.768 120.400 -0.079 0.000 2.479 96 D HA 0.192 4.833 4.640 0.001 0.000 0.218 96 D C 0.130 176.360 176.300 -0.116 0.000 1.177 96 D CA -0.174 53.769 54.000 -0.095 0.000 0.830 96 D CB 0.497 41.261 40.800 -0.059 0.000 1.014 96 D HN 0.440 nan 8.370 nan 0.000 0.503 97 K N -0.366 119.960 120.400 -0.123 0.000 2.498 97 K HA 0.255 4.576 4.320 0.001 0.000 0.254 97 K C -0.397 176.125 176.600 -0.129 0.000 0.933 97 K CA -0.805 55.425 56.287 -0.094 0.000 0.806 97 K CB 1.850 34.334 32.500 -0.025 0.000 1.301 97 K HN -0.240 nan 8.250 nan 0.000 0.432 98 Y N 0.373 120.612 120.300 -0.101 0.000 2.274 98 Y HA -0.254 4.296 4.550 0.001 0.000 0.290 98 Y C 2.491 178.298 175.900 -0.154 0.000 1.145 98 Y CA 1.745 59.771 58.100 -0.124 0.000 1.203 98 Y CB 0.011 38.404 38.460 -0.112 0.000 0.984 98 Y HN 0.641 nan 8.280 nan 0.000 0.533 99 S N -1.519 114.188 115.700 0.011 0.000 2.423 99 S HA -0.174 4.297 4.470 0.001 0.000 0.231 99 S C 1.890 176.430 174.600 -0.100 0.000 1.014 99 S CA 1.434 59.594 58.200 -0.066 0.000 0.965 99 S CB -0.970 62.173 63.200 -0.095 0.000 0.785 99 S HN 0.389 nan 8.310 nan 0.000 0.495 100 T N 3.722 118.247 114.554 -0.049 0.000 2.652 100 T HA -0.021 4.329 4.350 0.001 0.000 0.267 100 T C -0.598 174.068 174.700 -0.057 0.000 1.039 100 T CA 1.661 63.785 62.100 0.039 0.000 1.153 100 T CB -1.434 67.491 68.868 0.095 0.000 0.863 100 T HN 0.442 nan 8.240 nan 0.000 0.428 101 P HA -0.029 nan 4.420 nan 0.000 0.215 101 P C 1.735 178.752 177.300 -0.471 0.000 1.153 101 P CA 0.728 63.594 63.100 -0.389 0.000 0.853 101 P CB -0.234 31.077 31.700 -0.649 0.000 0.788 102 L N -0.988 119.947 121.223 -0.481 0.000 2.083 102 L HA -0.104 4.237 4.340 0.001 0.000 0.209 102 L C 2.352 179.334 176.870 0.188 0.000 1.083 102 L CA 1.742 56.512 54.840 -0.117 0.000 0.752 102 L CB -1.389 40.634 42.059 -0.060 0.000 0.899 102 L HN -0.151 nan 8.230 nan 0.000 0.433 103 L N -2.471 118.714 121.223 -0.063 0.000 2.162 103 L HA -0.107 4.233 4.340 0.001 0.000 0.205 103 L C 1.543 178.436 176.870 0.038 0.000 1.086 103 L CA 0.820 55.550 54.840 -0.183 0.000 0.778 103 L CB -0.186 41.365 42.059 -0.845 0.000 0.928 103 L HN 0.270 nan 8.230 nan 0.000 0.446 104 Y N -2.025 118.444 120.300 0.283 0.000 2.494 104 Y HA 0.297 4.847 4.550 0.001 0.000 0.271 104 Y C 0.560 176.477 175.900 0.029 0.000 1.113 104 Y CA -0.958 57.271 58.100 0.214 0.000 1.240 104 Y CB 0.261 38.800 38.460 0.131 0.000 1.268 104 Y HN -0.173 nan 8.280 nan 0.000 0.510 105 L N 3.535 124.710 121.223 -0.080 0.000 2.268 105 L HA 0.240 4.581 4.340 0.001 0.000 0.289 105 L C 1.456 178.088 176.870 -0.397 0.000 1.064 105 L CA -0.252 54.493 54.840 -0.159 0.000 0.824 105 L CB 1.156 43.147 42.059 -0.113 0.000 1.202 105 L HN 0.231 nan 8.230 nan 0.000 0.433 106 K N 2.222 122.478 120.400 -0.241 0.000 2.209 106 K HA -0.112 4.208 4.320 0.001 0.000 0.204 106 K C 1.590 177.985 176.600 -0.341 0.000 1.048 106 K CA 1.412 57.470 56.287 -0.383 0.000 0.940 106 K CB -0.127 32.278 32.500 -0.159 0.000 0.729 106 K HN 0.673 nan 8.250 nan 0.000 0.451 107 G N 1.038 109.742 108.800 -0.160 0.000 2.418 107 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 107 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 107 G C 1.263 176.109 174.900 -0.090 0.000 1.158 107 G CA 0.579 45.627 45.100 -0.088 0.000 0.771 107 G HN 0.401 nan 8.290 nan 0.000 0.545 108 F N 1.346 121.151 119.950 -0.242 0.000 2.102 108 F HA -0.055 4.472 4.527 0.001 0.000 0.298 108 F C 2.636 178.357 175.800 -0.132 0.000 1.105 108 F CA 2.005 59.891 58.000 -0.191 0.000 1.239 108 F CB -0.429 38.436 39.000 -0.225 0.000 0.991 108 F HN 0.336 nan 8.300 nan 0.000 0.474 109 H N -0.665 118.280 119.070 -0.209 0.000 2.353 109 H HA -0.063 4.493 4.556 0.001 0.000 0.300 109 H C 2.361 177.549 175.328 -0.233 0.000 1.090 109 H CA 0.825 56.678 56.048 -0.324 0.000 1.327 109 H CB -0.324 29.071 29.762 -0.611 0.000 1.383 109 H HN 0.380 nan 8.280 nan 0.000 0.508 110 A N 0.925 123.684 122.820 -0.103 0.000 1.930 110 A HA -0.126 4.194 4.320 0.001 0.000 0.217 110 A C 2.219 179.847 177.584 0.073 0.000 1.175 110 A CA 1.116 53.229 52.037 0.127 0.000 0.627 110 A CB -0.496 18.578 19.000 0.125 0.000 0.815 110 A HN 0.296 nan 8.150 nan 0.000 0.443 111 L N -0.544 120.649 121.223 -0.049 0.000 2.056 111 L HA -0.141 4.199 4.340 0.001 0.000 0.207 111 L C 2.282 179.153 176.870 0.001 0.000 1.078 111 L CA 2.024 56.846 54.840 -0.030 0.000 0.749 111 L CB -0.603 41.383 42.059 -0.121 0.000 0.901 111 L HN 0.339 nan 8.230 nan 0.000 0.433 112 Q N -0.425 119.265 119.800 -0.184 0.000 2.230 112 Q HA 0.041 4.382 4.340 0.001 0.000 0.202 112 Q C 2.302 178.304 176.000 0.005 0.000 0.963 112 Q CA 1.339 57.071 55.803 -0.118 0.000 0.866 112 Q CB -0.764 27.823 28.738 -0.252 0.000 0.931 112 Q HN 0.610 nan 8.270 nan 0.000 0.452 113 A N 0.324 123.177 122.820 0.054 0.000 1.930 113 A HA -0.199 4.122 4.320 0.001 0.000 0.217 113 A C 2.014 179.637 177.584 0.066 0.000 1.175 113 A CA 1.305 53.391 52.037 0.082 0.000 0.627 113 A CB -0.857 18.242 19.000 0.165 0.000 0.815 113 A HN 0.429 nan 8.150 nan 0.000 0.443 114 Y N 0.806 121.119 120.300 0.021 0.000 2.165 114 Y HA -0.245 4.305 4.550 0.001 0.000 0.286 114 Y C 2.333 178.270 175.900 0.063 0.000 1.155 114 Y CA 2.104 60.217 58.100 0.020 0.000 1.164 114 Y CB -0.359 38.091 38.460 -0.016 0.000 0.978 114 Y HN 0.240 nan 8.280 nan 0.000 0.513 115 R N -0.110 120.192 120.500 -0.329 0.000 2.105 115 R HA -0.154 4.187 4.340 0.001 0.000 0.239 115 R C 2.002 178.214 176.300 -0.146 0.000 1.135 115 R CA 1.611 57.504 56.100 -0.345 0.000 0.967 115 R CB -0.315 29.965 30.300 -0.033 0.000 0.861 115 R HN 0.388 nan 8.270 nan 0.000 0.442 116 I N -0.215 120.308 120.570 -0.077 0.000 2.286 116 I HA -0.083 4.088 4.170 0.001 0.000 0.245 116 I C 2.498 178.668 176.117 0.088 0.000 1.104 116 I CA 1.366 62.669 61.300 0.004 0.000 1.397 116 I CB -1.745 36.220 38.000 -0.059 0.000 1.072 116 I HN 0.217 nan 8.210 nan 0.000 0.417 117 G N -0.087 108.713 108.800 0.001 0.000 2.440 117 G HA2 -0.327 3.634 3.960 0.001 0.000 0.218 117 G HA3 -0.327 3.634 3.960 0.001 0.000 0.218 117 G C 1.682 176.618 174.900 0.059 0.000 1.154 117 G CA 1.238 46.359 45.100 0.034 0.000 0.767 117 G HN 0.429 nan 8.290 nan 0.000 0.552 118 H N -1.325 117.619 119.070 -0.209 0.000 2.357 118 H HA -0.094 4.462 4.556 0.001 0.000 0.301 118 H C 2.125 177.501 175.328 0.081 0.000 1.082 118 H CA 1.842 57.811 56.048 -0.132 0.000 1.342 118 H CB -0.271 29.235 29.762 -0.426 0.000 1.389 118 H HN 0.474 nan 8.280 nan 0.000 0.511 119 W N 0.693 121.999 121.300 0.010 0.000 2.355 119 W HA -0.161 4.499 4.660 0.001 0.000 0.309 119 W C 1.732 178.247 176.519 -0.007 0.000 1.206 119 W CA 1.691 59.040 57.345 0.006 0.000 1.284 119 W CB -0.450 29.014 29.460 0.007 0.000 1.145 119 W HN 0.213 nan 8.180 nan 0.000 0.502 120 L N -0.302 120.957 121.223 0.060 0.000 1.994 120 L HA -0.269 4.072 4.340 0.001 0.000 0.208 120 L C 2.578 179.358 176.870 -0.150 0.000 1.071 120 L CA 1.820 56.590 54.840 -0.116 0.000 0.745 120 L CB -1.412 40.703 42.059 0.093 0.000 0.892 120 L HN 0.260 nan 8.230 nan 0.000 0.431 121 W N 1.614 122.791 121.300 -0.206 0.000 2.302 121 W HA -0.295 4.366 4.660 0.001 0.000 0.320 121 W C 2.260 178.625 176.519 -0.256 0.000 1.241 121 W CA 2.084 59.309 57.345 -0.201 0.000 1.264 121 W CB -0.389 28.964 29.460 -0.178 0.000 1.154 121 W HN 0.301 nan 8.180 nan 0.000 0.483 122 N N 0.143 118.765 118.700 -0.129 0.000 2.309 122 N HA -0.165 4.575 4.740 0.001 0.000 0.182 122 N C 1.580 176.897 175.510 -0.322 0.000 1.018 122 N CA 1.452 54.374 53.050 -0.213 0.000 0.876 122 N CB -0.670 37.696 38.487 -0.201 0.000 0.972 122 N HN 0.326 nan 8.380 nan 0.000 0.434 123 Q N -0.735 118.786 119.800 -0.465 0.000 2.378 123 Q HA 0.145 4.485 4.340 0.001 0.000 0.205 123 Q C 1.195 176.989 176.000 -0.343 0.000 0.954 123 Q CA 0.826 56.349 55.803 -0.467 0.000 0.901 123 Q CB 0.122 28.444 28.738 -0.693 0.000 0.981 123 Q HN 0.458 nan 8.270 nan 0.000 0.483 124 G N 1.050 109.638 108.800 -0.354 0.000 2.184 124 G HA2 -0.237 3.723 3.960 0.001 0.000 0.206 124 G HA3 -0.237 3.723 3.960 0.001 0.000 0.206 124 G C 0.210 174.939 174.900 -0.284 0.000 0.995 124 G CA -0.322 44.584 45.100 -0.324 0.000 0.651 124 G HN 0.281 nan 8.290 nan 0.000 0.511 125 R N 0.776 121.123 120.500 -0.254 0.000 4.496 125 R HA 0.361 4.701 4.340 0.001 0.000 0.211 125 R C 1.830 178.061 176.300 -0.116 0.000 1.738 125 R CA -0.411 55.591 56.100 -0.163 0.000 1.528 125 R CB 0.022 30.249 30.300 -0.120 0.000 1.414 125 R HN 0.313 nan 8.270 nan 0.000 0.812 126 R N 0.514 120.896 120.500 -0.196 0.000 2.090 126 R HA -0.068 4.273 4.340 0.001 0.000 0.228 126 R C 2.083 178.405 176.300 0.038 0.000 1.110 126 R CA 1.405 57.416 56.100 -0.148 0.000 0.973 126 R CB -0.086 29.923 30.300 -0.485 0.000 0.869 126 R HN 0.351 nan 8.270 nan 0.000 0.440 127 A N 1.369 124.185 122.820 -0.006 0.000 1.902 127 A HA -0.162 4.159 4.320 0.001 0.000 0.217 127 A C 2.064 179.705 177.584 0.094 0.000 1.181 127 A CA 1.085 53.147 52.037 0.041 0.000 0.623 127 A CB -0.419 18.581 19.000 -0.001 0.000 0.818 127 A HN 0.215 nan 8.150 nan 0.000 0.443 128 L N -0.330 120.939 121.223 0.076 0.000 2.056 128 L HA 0.017 4.358 4.340 0.001 0.000 0.207 128 L C 2.656 179.643 176.870 0.196 0.000 1.078 128 L CA 2.035 56.956 54.840 0.135 0.000 0.749 128 L CB -0.857 41.251 42.059 0.082 0.000 0.901 128 L HN 0.338 nan 8.230 nan 0.000 0.433 129 A N -0.274 122.639 122.820 0.155 0.000 1.908 129 A HA -0.179 4.141 4.320 0.001 0.000 0.218 129 A C 2.154 179.804 177.584 0.111 0.000 1.181 129 A CA 1.939 54.069 52.037 0.155 0.000 0.627 129 A CB -0.734 18.416 19.000 0.250 0.000 0.818 129 A HN 0.419 nan 8.150 nan 0.000 0.445 130 I N -1.333 119.324 120.570 0.144 0.000 2.315 130 I HA -0.163 4.007 4.170 0.001 0.000 0.248 130 I C 2.310 178.473 176.117 0.077 0.000 1.117 130 I CA 1.113 62.462 61.300 0.081 0.000 1.404 130 I CB -1.382 36.699 38.000 0.135 0.000 1.071 130 I HN 0.487 nan 8.210 nan 0.000 0.419 131 F N 1.979 121.937 119.950 0.014 0.000 2.095 131 F HA -0.220 4.308 4.527 0.001 0.000 0.298 131 F C 2.306 178.101 175.800 -0.009 0.000 1.104 131 F CA 1.745 59.745 58.000 0.001 0.000 1.232 131 F CB -0.518 38.481 39.000 -0.002 0.000 0.987 131 F HN -0.073 nan 8.300 nan 0.000 0.475 132 L N 0.121 121.206 121.223 -0.229 0.000 2.093 132 L HA -0.217 4.123 4.340 0.001 0.000 0.208 132 L C 2.699 179.425 176.870 -0.241 0.000 1.085 132 L CA 1.666 56.320 54.840 -0.309 0.000 0.755 132 L CB -0.991 41.042 42.059 -0.043 0.000 0.904 132 L HN 0.330 nan 8.230 nan 0.000 0.435 133 Q N 0.937 120.654 119.800 -0.139 0.000 2.045 133 Q HA -0.285 4.056 4.340 0.001 0.000 0.206 133 Q C 1.764 177.687 176.000 -0.128 0.000 0.991 133 Q CA 2.612 58.353 55.803 -0.103 0.000 0.851 133 Q CB -0.097 28.575 28.738 -0.111 0.000 0.911 133 Q HN 0.558 nan 8.270 nan 0.000 0.418 134 N N -0.357 118.244 118.700 -0.164 0.000 2.354 134 N HA -0.143 4.598 4.740 0.001 0.000 0.179 134 N C 1.628 177.007 175.510 -0.220 0.000 1.021 134 N CA 0.931 53.893 53.050 -0.146 0.000 0.887 134 N CB -0.049 38.384 38.487 -0.090 0.000 0.974 134 N HN 0.225 nan 8.380 nan 0.000 0.437 135 Q N 0.797 120.360 119.800 -0.396 0.000 2.084 135 Q HA -0.032 4.308 4.340 0.001 0.000 0.202 135 Q C 1.678 177.488 176.000 -0.317 0.000 0.978 135 Q CA 1.284 56.833 55.803 -0.424 0.000 0.844 135 Q CB -0.276 28.046 28.738 -0.693 0.000 0.898 135 Q HN 0.160 nan 8.270 nan 0.000 0.426 136 V N 0.041 119.800 119.914 -0.258 0.000 2.427 136 V HA -0.207 3.913 4.120 0.001 0.000 0.248 136 V C 2.333 178.378 176.094 -0.082 0.000 1.051 136 V CA 1.757 63.950 62.300 -0.178 0.000 1.048 136 V CB -0.748 31.067 31.823 -0.013 0.000 0.666 136 V HN 0.475 nan 8.190 nan 0.000 0.456 137 S N -0.486 115.174 115.700 -0.067 0.000 2.368 137 S HA -0.152 4.318 4.470 0.001 0.000 0.225 137 S C 1.966 176.548 174.600 -0.030 0.000 1.030 137 S CA 1.818 60.005 58.200 -0.021 0.000 0.999 137 S CB -0.103 63.083 63.200 -0.023 0.000 0.844 137 S HN 0.325 nan 8.310 nan 0.000 0.459 138 V N 1.012 120.879 119.914 -0.078 0.000 2.453 138 V HA -0.072 4.049 4.120 0.001 0.000 0.247 138 V C 2.528 178.575 176.094 -0.078 0.000 1.048 138 V CA 2.166 64.425 62.300 -0.068 0.000 1.049 138 V CB -0.834 30.937 31.823 -0.085 0.000 0.672 138 V HN 0.565 nan 8.190 nan 0.000 0.457 139 T N -1.160 113.289 114.554 -0.175 0.000 2.983 139 T HA 0.112 4.463 4.350 0.001 0.000 0.250 139 T C 1.356 176.002 174.700 -0.091 0.000 1.037 139 T CA 0.998 62.942 62.100 -0.260 0.000 1.142 139 T CB -0.110 68.379 68.868 -0.632 0.000 0.876 139 T HN 0.448 nan 8.240 nan 0.000 0.455 140 F N 0.475 120.445 119.950 0.033 0.000 2.706 140 F HA 0.226 4.753 4.527 0.001 0.000 0.308 140 F C 0.566 176.392 175.800 0.043 0.000 1.095 140 F CA -0.742 57.293 58.000 0.058 0.000 1.244 140 F CB 0.243 39.288 39.000 0.075 0.000 1.063 140 F HN -0.054 nan 8.300 nan 0.000 0.582 141 Q N 0.064 119.970 119.800 0.178 0.000 2.494 141 Q HA -0.159 4.181 4.340 0.001 0.000 0.266 141 Q C -0.990 175.070 176.000 0.101 0.000 1.053 141 Q CA 0.385 56.254 55.803 0.109 0.000 1.029 141 Q CB -2.077 26.719 28.738 0.097 0.000 1.423 141 Q HN 0.193 nan 8.270 nan 0.000 0.516 142 V N 0.629 120.616 119.914 0.123 0.000 2.444 142 V HA 0.458 4.579 4.120 0.001 0.000 0.294 142 V C -0.293 175.836 176.094 0.059 0.000 1.022 142 V CA -0.693 61.659 62.300 0.087 0.000 0.850 142 V CB 2.007 33.895 31.823 0.109 0.000 0.992 142 V HN 0.147 nan 8.190 nan 0.000 0.426 143 D N 5.327 125.743 120.400 0.026 0.000 2.472 143 D HA 0.442 5.083 4.640 0.001 0.000 0.234 143 D C -0.685 175.612 176.300 -0.006 0.000 1.088 143 D CA -0.148 53.859 54.000 0.010 0.000 0.882 143 D CB 0.763 41.567 40.800 0.007 0.000 1.037 143 D HN 0.437 nan 8.370 nan 0.000 0.520 144 I N 3.593 124.164 120.570 0.002 0.000 2.355 144 I HA 0.131 4.302 4.170 0.001 0.000 0.288 144 I C 0.443 176.575 176.117 0.025 0.000 0.999 144 I CA -0.959 60.330 61.300 -0.019 0.000 1.163 144 I CB 1.519 39.492 38.000 -0.044 0.000 1.316 144 I HN 0.316 nan 8.210 nan 0.000 0.454 145 H N 9.053 128.059 119.070 -0.105 0.000 2.886 145 H HA 0.113 4.669 4.556 0.001 0.000 0.329 145 H C -1.686 173.584 175.328 -0.098 0.000 1.044 145 H CA -1.201 54.765 56.048 -0.137 0.000 1.456 145 H CB 1.713 31.345 29.762 -0.217 0.000 1.464 145 H HN 0.380 nan 8.280 nan 0.000 0.573 146 P HA -0.086 nan 4.420 nan 0.000 0.225 146 P C 0.813 178.007 177.300 -0.177 0.000 1.148 146 P CA 1.124 64.135 63.100 -0.149 0.000 0.779 146 P CB 0.105 31.668 31.700 -0.228 0.000 0.780 147 A N -0.145 122.400 122.820 -0.457 0.000 2.208 147 A HA 0.344 4.665 4.320 0.001 0.000 0.209 147 A C 1.382 179.008 177.584 0.069 0.000 1.161 147 A CA 0.297 52.066 52.037 -0.447 0.000 0.782 147 A CB -0.970 17.668 19.000 -0.604 0.000 0.816 147 A HN 0.269 nan 8.150 nan 0.000 0.477 148 A N 0.508 123.406 122.820 0.130 0.000 2.520 148 A HA 0.343 4.663 4.320 0.001 0.000 0.235 148 A C 0.254 177.930 177.584 0.153 0.000 1.065 148 A CA 0.262 52.335 52.037 0.059 0.000 0.764 148 A CB 0.022 18.958 19.000 -0.108 0.000 1.002 148 A HN 0.403 nan 8.150 nan 0.000 0.502 149 K N 2.056 122.478 120.400 0.036 0.000 2.389 149 K HA 0.519 4.839 4.320 0.001 0.000 0.261 149 K C -1.291 175.257 176.600 -0.087 0.000 1.014 149 K CA 0.160 56.447 56.287 0.001 0.000 0.920 149 K CB 1.050 33.599 32.500 0.081 0.000 1.149 149 K HN 0.617 nan 8.250 nan 0.000 0.444 150 I N 1.768 122.263 120.570 -0.126 0.000 2.436 150 I HA 0.279 4.449 4.170 0.001 0.000 0.289 150 I C 0.783 176.878 176.117 -0.037 0.000 1.010 150 I CA -0.758 60.448 61.300 -0.157 0.000 1.098 150 I CB 1.990 39.735 38.000 -0.425 0.000 1.266 150 I HN 0.628 nan 8.210 nan 0.000 0.434 151 G N 5.426 114.207 108.800 -0.031 0.000 2.582 151 G HA2 0.571 4.532 3.960 0.001 0.000 0.232 151 G HA3 0.571 4.532 3.960 0.001 0.000 0.232 151 G C -0.365 174.543 174.900 0.013 0.000 1.458 151 G CA -0.519 44.583 45.100 0.003 0.000 1.062 151 G HN 0.726 nan 8.290 nan 0.000 0.566 152 R N -3.039 117.474 120.500 0.021 0.000 2.892 152 R HA 0.612 4.953 4.340 0.001 0.000 0.265 152 R C 0.294 176.613 176.300 0.031 0.000 1.025 152 R CA -0.281 55.840 56.100 0.034 0.000 0.982 152 R CB 1.306 31.631 30.300 0.041 0.000 1.185 152 R HN 1.614 nan 8.270 nan 0.000 0.484 153 G N 1.126 109.953 108.800 0.045 0.000 2.212 153 G HA2 -0.160 3.801 3.960 0.001 0.000 0.255 153 G HA3 -0.160 3.801 3.960 0.001 0.000 0.255 153 G C -0.160 174.758 174.900 0.029 0.000 1.062 153 G CA 0.247 45.372 45.100 0.041 0.000 0.815 153 G HN 0.383 nan 8.290 nan 0.000 0.497 157 D N 2.399 122.763 120.400 -0.059 0.000 2.351 157 D HA 0.273 4.914 4.640 0.001 0.000 0.251 157 D C 1.145 177.385 176.300 -0.100 0.000 1.137 157 D CA 1.028 54.926 54.000 -0.169 0.000 0.879 157 D CB 0.614 41.303 40.800 -0.184 0.000 1.181 157 D HN 0.529 nan 8.370 nan 0.000 0.448 158 H N 3.418 122.485 119.070 -0.005 0.000 5.008 158 H HA -0.386 4.170 4.556 0.001 0.000 0.066 158 H C 1.432 176.764 175.328 0.006 0.000 0.566 158 H CA 2.430 58.478 56.048 0.001 0.000 1.018 158 H CB -1.569 28.194 29.762 0.002 0.000 0.468 158 H HN 0.726 nan 8.280 nan 0.000 0.767 159 A N -0.526 122.372 122.820 0.130 0.000 4.152 159 A HA -0.275 4.045 4.320 0.001 0.000 0.256 159 A C 1.231 178.858 177.584 0.073 0.000 0.844 159 A CA 2.942 55.020 52.037 0.068 0.000 1.324 159 A CB -2.455 16.565 19.000 0.033 0.000 1.032 159 A HN 1.297 nan 8.150 nan 0.000 0.773 160 T N -0.465 114.141 114.554 0.087 0.000 2.867 160 T HA 0.523 4.874 4.350 0.001 0.000 0.297 160 T C 1.680 176.410 174.700 0.050 0.000 0.989 160 T CA 2.152 64.294 62.100 0.071 0.000 1.159 160 T CB 0.226 69.136 68.868 0.070 0.000 0.928 160 T HN 2.449 nan 8.240 nan 0.000 0.538 161 G N 4.225 113.052 108.800 0.045 0.000 2.175 161 G HA2 -0.191 3.770 3.960 0.001 0.000 0.244 161 G HA3 -0.191 3.770 3.960 0.001 0.000 0.244 161 G C 0.263 175.176 174.900 0.023 0.000 0.982 161 G CA -0.044 45.075 45.100 0.031 0.000 0.641 161 G HN 0.859 nan 8.290 nan 0.000 0.527 162 I N 0.986 121.570 120.570 0.023 0.000 2.648 162 I HA 0.334 4.504 4.170 0.001 0.000 0.284 162 I C 0.412 176.528 176.117 -0.002 0.000 1.153 162 I CA 0.086 61.390 61.300 0.006 0.000 1.426 162 I CB 1.183 39.184 38.000 0.001 0.000 1.381 162 I HN -0.086 nan 8.210 nan 0.000 0.571 163 V N 7.303 127.207 119.914 -0.017 0.000 2.623 163 V HA 0.375 4.496 4.120 0.001 0.000 0.304 163 V C -0.399 175.659 176.094 -0.060 0.000 1.054 163 V CA -0.585 61.698 62.300 -0.027 0.000 0.882 163 V CB 2.156 33.972 31.823 -0.012 0.000 1.002 163 V HN 0.388 nan 8.190 nan 0.000 0.424 164 V N 3.951 123.808 119.914 -0.095 0.000 2.482 164 V HA 0.715 4.835 4.120 0.001 0.000 0.295 164 V C 0.722 176.675 176.094 -0.236 0.000 1.026 164 V CA -0.210 61.993 62.300 -0.161 0.000 0.856 164 V CB 1.691 33.406 31.823 -0.179 0.000 1.001 164 V HN 0.938 nan 8.190 nan 0.000 0.424 165 G N 2.046 110.568 108.800 -0.462 0.000 2.563 165 G HA2 0.302 4.263 3.960 0.001 0.000 0.283 165 G HA3 0.302 4.263 3.960 0.001 0.000 0.283 165 G C 0.687 175.111 174.900 -0.793 0.000 1.309 165 G CA 0.122 44.734 45.100 -0.813 0.000 1.022 165 G HN 0.797 nan 8.290 nan 0.000 0.501 166 E N -1.397 118.356 120.200 -0.745 0.000 2.085 166 E HA -0.187 4.164 4.350 0.001 0.000 0.194 166 E C 2.097 178.546 176.600 -0.252 0.000 0.994 166 E CA 1.802 57.811 56.400 -0.653 0.000 0.801 166 E CB -0.109 29.106 29.700 -0.808 0.000 0.743 166 E HN 0.489 nan 8.360 nan 0.000 0.453 167 T N -1.964 112.604 114.554 0.023 0.000 3.145 167 T HA 0.528 4.878 4.350 0.001 0.000 0.255 167 T C 0.278 175.023 174.700 0.075 0.000 1.039 167 T CA -0.022 62.148 62.100 0.117 0.000 0.928 167 T CB 0.622 69.600 68.868 0.182 0.000 1.029 167 T HN 0.265 nan 8.240 nan 0.000 0.554 168 A N 1.066 123.856 122.820 -0.051 0.000 2.386 168 A HA 0.632 4.953 4.320 0.001 0.000 0.248 168 A C -0.041 177.519 177.584 -0.040 0.000 1.082 168 A CA -0.433 51.577 52.037 -0.045 0.000 0.789 168 A CB 0.460 19.374 19.000 -0.143 0.000 1.025 168 A HN 0.411 nan 8.150 nan 0.000 0.490 169 V N 2.624 122.520 119.914 -0.029 0.000 2.540 169 V HA 0.475 4.595 4.120 0.001 0.000 0.302 169 V C -0.447 175.615 176.094 -0.054 0.000 1.035 169 V CA -0.159 62.122 62.300 -0.032 0.000 0.873 169 V CB 1.460 33.280 31.823 -0.004 0.000 0.992 169 V HN 0.696 nan 8.190 nan 0.000 0.428 170 I N 3.693 124.218 120.570 -0.074 0.000 2.468 170 I HA 0.417 4.587 4.170 0.001 0.000 0.285 170 I C 0.307 176.392 176.117 -0.054 0.000 1.039 170 I CA -0.422 60.834 61.300 -0.074 0.000 1.074 170 I CB 1.787 39.722 38.000 -0.108 0.000 1.228 170 I HN 0.623 nan 8.210 nan 0.000 0.436 171 E N 4.012 124.191 120.200 -0.036 0.000 2.405 171 E HA 0.202 4.552 4.350 0.001 0.000 0.253 171 E C -0.321 176.268 176.600 -0.019 0.000 1.257 171 E CA -0.760 55.627 56.400 -0.021 0.000 0.960 171 E CB 0.585 30.276 29.700 -0.015 0.000 1.077 171 E HN 0.416 nan 8.360 nan 0.000 0.512 172 N N 1.754 120.451 118.700 -0.006 0.000 2.416 172 N HA -0.045 4.695 4.740 0.001 0.000 0.246 172 N C -0.696 174.813 175.510 -0.002 0.000 1.260 172 N CA 0.479 53.530 53.050 0.001 0.000 0.897 172 N CB 0.075 38.569 38.487 0.011 0.000 1.110 172 N HN 0.378 nan 8.380 nan 0.000 0.439 173 D N -0.904 119.498 120.400 0.003 0.000 2.705 173 D HA -0.142 4.499 4.640 0.001 0.000 0.240 173 D C -1.056 175.241 176.300 -0.006 0.000 1.137 173 D CA 0.521 54.523 54.000 0.004 0.000 0.677 173 D CB -1.085 39.720 40.800 0.009 0.000 1.049 173 D HN 0.071 nan 8.370 nan 0.000 0.427 174 V N 0.242 120.149 119.914 -0.013 0.000 2.628 174 V HA 0.593 4.713 4.120 0.001 0.000 0.306 174 V C 0.443 176.526 176.094 -0.018 0.000 1.045 174 V CA -0.478 61.810 62.300 -0.020 0.000 0.905 174 V CB 2.396 34.200 31.823 -0.032 0.000 0.997 174 V HN 0.154 nan 8.190 nan 0.000 0.436 175 S N 4.806 120.495 115.700 -0.017 0.000 2.502 175 S HA 0.771 5.242 4.470 0.001 0.000 0.304 175 S C -0.711 173.879 174.600 -0.017 0.000 1.097 175 S CA -0.422 57.769 58.200 -0.016 0.000 1.045 175 S CB 1.258 64.451 63.200 -0.012 0.000 1.019 175 S HN 0.514 nan 8.310 nan 0.000 0.481 176 I N 2.980 123.540 120.570 -0.017 0.000 2.619 176 I HA 0.417 4.588 4.170 0.001 0.000 0.292 176 I C -1.113 175.004 176.117 -0.000 0.000 1.100 176 I CA -0.744 60.548 61.300 -0.014 0.000 1.043 176 I CB 1.767 39.751 38.000 -0.027 0.000 1.239 176 I HN 0.356 nan 8.210 nan 0.000 0.420 177 L N 3.900 125.133 121.223 0.017 0.000 2.397 177 L HA 0.357 4.698 4.340 0.001 0.000 0.266 177 L C 0.209 177.110 176.870 0.051 0.000 1.040 177 L CA -0.468 54.401 54.840 0.048 0.000 0.800 177 L CB 0.604 42.703 42.059 0.066 0.000 1.324 177 L HN 0.560 nan 8.230 nan 0.000 0.469 178 Q N -0.114 119.738 119.800 0.087 0.000 2.354 178 Q HA -0.055 4.285 4.340 0.001 0.000 0.310 178 Q C 0.125 176.147 176.000 0.037 0.000 1.104 178 Q CA 0.759 56.603 55.803 0.069 0.000 0.968 178 Q CB -0.068 28.715 28.738 0.075 0.000 1.251 178 Q HN 0.661 nan 8.270 nan 0.000 0.411 179 S N -0.923 114.794 115.700 0.029 0.000 3.473 179 S HA -0.130 4.340 4.470 0.001 0.000 0.339 179 S C 0.124 174.731 174.600 0.010 0.000 1.148 179 S CA 0.739 58.950 58.200 0.018 0.000 0.969 179 S CB -1.773 61.436 63.200 0.015 0.000 0.936 179 S HN 0.535 nan 8.310 nan 0.000 0.530 180 V N 1.809 121.727 119.914 0.007 0.000 2.488 180 V HA 0.302 4.422 4.120 0.001 0.000 0.277 180 V C 0.840 176.928 176.094 -0.009 0.000 1.046 180 V CA 0.140 62.437 62.300 -0.004 0.000 0.986 180 V CB 1.578 33.395 31.823 -0.009 0.000 0.989 180 V HN 0.405 nan 8.190 nan 0.000 0.475 181 T N 7.144 121.693 114.554 -0.009 0.000 2.758 181 T HA 0.482 4.832 4.350 0.001 0.000 0.285 181 T C -0.039 174.654 174.700 -0.011 0.000 0.981 181 T CA -0.260 61.835 62.100 -0.009 0.000 0.965 181 T CB 0.457 69.326 68.868 0.002 0.000 0.927 181 T HN 0.388 nan 8.240 nan 0.000 0.448 182 L N 4.141 125.350 121.223 -0.022 0.000 2.407 182 L HA 0.490 4.831 4.340 0.001 0.000 0.261 182 L C 0.995 177.882 176.870 0.029 0.000 1.108 182 L CA -0.619 54.212 54.840 -0.014 0.000 0.995 182 L CB 0.121 42.147 42.059 -0.054 0.000 1.349 182 L HN 0.669 nan 8.230 nan 0.000 0.423 183 G N 0.660 109.516 108.800 0.095 0.000 2.509 183 G HA2 0.645 4.606 3.960 0.001 0.000 0.328 183 G HA3 0.645 4.606 3.960 0.001 0.000 0.328 183 G C -0.104 174.959 174.900 0.273 0.000 1.194 183 G CA -0.427 44.780 45.100 0.178 0.000 0.967 183 G HN 0.447 nan 8.290 nan 0.000 0.488 184 G N -1.633 107.286 108.800 0.199 0.000 2.535 184 G HA2 0.541 4.501 3.960 0.001 0.000 0.303 184 G HA3 0.541 4.501 3.960 0.001 0.000 0.303 184 G C -0.572 174.264 174.900 -0.107 0.000 1.237 184 G CA -0.101 44.879 45.100 -0.199 0.000 0.986 184 G HN 0.773 nan 8.290 nan 0.000 0.494 185 T N -1.990 112.471 114.554 -0.154 0.000 2.900 185 T HA 0.654 5.004 4.350 0.001 0.000 0.303 185 T C 0.103 174.749 174.700 -0.090 0.000 1.142 185 T CA 1.301 63.348 62.100 -0.087 0.000 1.007 185 T CB 0.930 69.757 68.868 -0.069 0.000 1.156 185 T HN 2.392 nan 8.240 nan 0.000 0.490 186 G N 2.570 111.337 108.800 -0.056 0.000 2.796 186 G HA2 -0.089 3.872 3.960 0.001 0.000 0.571 186 G HA3 -0.089 3.872 3.960 0.001 0.000 0.571 186 G C 0.037 174.913 174.900 -0.040 0.000 1.370 186 G CA 0.296 45.368 45.100 -0.046 0.000 0.856 186 G HN 1.082 nan 8.290 nan 0.000 0.538 187 K N -1.159 119.224 120.400 -0.028 0.000 2.413 187 K HA 0.508 4.828 4.320 0.001 0.000 0.204 187 K C 0.514 177.105 176.600 -0.015 0.000 1.041 187 K CA 0.410 56.687 56.287 -0.017 0.000 1.082 187 K CB 0.567 33.063 32.500 -0.008 0.000 0.871 187 K HN 0.514 nan 8.250 nan 0.000 0.535 188 S N 0.531 116.217 115.700 -0.024 0.000 2.681 188 S HA 0.582 5.052 4.470 0.001 0.000 0.299 188 S C 0.421 175.007 174.600 -0.024 0.000 1.113 188 S CA -0.708 57.481 58.200 -0.018 0.000 1.013 188 S CB 1.646 64.835 63.200 -0.018 0.000 1.076 188 S HN 0.375 nan 8.310 nan 0.000 0.534 189 G N -0.232 108.563 108.800 -0.008 0.000 2.570 189 G HA2 0.550 4.511 3.960 0.001 0.000 0.276 189 G HA3 0.550 4.511 3.960 0.001 0.000 0.276 189 G C 0.476 175.368 174.900 -0.014 0.000 1.346 189 G CA 0.028 45.126 45.100 -0.003 0.000 1.034 189 G HN 1.435 nan 8.290 nan 0.000 0.512 190 G N -1.263 107.536 108.800 -0.001 0.000 2.746 190 G HA2 -0.048 3.913 3.960 0.001 0.000 0.685 190 G HA3 -0.048 3.913 3.960 0.001 0.000 0.685 190 G C -0.538 174.348 174.900 -0.023 0.000 1.350 190 G CA -0.113 44.986 45.100 -0.001 0.000 0.837 190 G HN 0.792 nan 8.290 nan 0.000 0.564 191 D N 0.746 121.140 120.400 -0.010 0.000 2.581 191 D HA 0.274 4.914 4.640 0.001 0.000 0.238 191 D C 1.659 177.914 176.300 -0.075 0.000 1.145 191 D CA 1.207 55.197 54.000 -0.017 0.000 0.866 191 D CB 0.167 40.966 40.800 -0.000 0.000 1.151 191 D HN 0.776 nan 8.370 nan 0.000 0.500 192 R N 0.895 121.304 120.500 -0.151 0.000 2.424 192 R HA 0.126 4.467 4.340 0.001 0.000 0.300 192 R C -0.657 175.403 176.300 -0.400 0.000 0.730 192 R CA -0.506 55.434 56.100 -0.266 0.000 0.969 192 R CB -0.198 29.906 30.300 -0.326 0.000 1.669 192 R HN 0.328 nan 8.270 nan 0.000 0.500 193 H N 0.559 119.605 119.070 -0.040 0.000 2.797 193 H HA 0.518 5.074 4.556 0.001 0.000 0.372 193 H C -2.764 172.541 175.328 -0.039 0.000 1.168 193 H CA -2.122 53.899 56.048 -0.045 0.000 1.163 193 H CB 2.319 32.046 29.762 -0.058 0.000 1.778 193 H HN -0.096 nan 8.280 nan 0.000 0.551 194 P HA 0.068 nan 4.420 nan 0.000 0.270 194 P C -0.949 176.362 177.300 0.018 0.000 1.223 194 P CA -0.220 62.899 63.100 0.032 0.000 0.785 194 P CB 0.640 32.347 31.700 0.012 0.000 0.923 195 K N 2.245 122.646 120.400 0.001 0.000 2.449 195 K HA 0.397 4.718 4.320 0.001 0.000 0.257 195 K C -0.872 175.716 176.600 -0.021 0.000 0.989 195 K CA -0.166 56.116 56.287 -0.008 0.000 0.916 195 K CB 0.343 32.841 32.500 -0.003 0.000 1.136 195 K HN 0.296 nan 8.250 nan 0.000 0.439 196 I N 4.370 124.922 120.570 -0.030 0.000 2.321 196 I HA 0.371 4.541 4.170 0.001 0.000 0.291 196 I C 0.472 176.566 176.117 -0.038 0.000 0.998 196 I CA -0.759 60.519 61.300 -0.038 0.000 1.227 196 I CB 0.854 38.827 38.000 -0.045 0.000 1.368 196 I HN 0.412 nan 8.210 nan 0.000 0.466 197 R N 3.285 123.760 120.500 -0.042 0.000 2.549 197 R HA 0.323 4.664 4.340 0.001 0.000 0.259 197 R C 0.174 176.447 176.300 -0.045 0.000 1.095 197 R CA -0.882 55.193 56.100 -0.041 0.000 1.148 197 R CB 0.666 30.937 30.300 -0.049 0.000 1.181 197 R HN 0.601 nan 8.270 nan 0.000 0.571 198 E N -0.319 119.859 120.200 -0.037 0.000 2.415 198 E HA 0.131 4.481 4.350 0.001 0.000 0.262 198 E C 0.485 177.062 176.600 -0.037 0.000 1.038 198 E CA 0.957 57.340 56.400 -0.027 0.000 0.921 198 E CB 0.221 29.914 29.700 -0.012 0.000 0.950 198 E HN 0.691 nan 8.360 nan 0.000 0.438 199 G N 2.125 110.913 108.800 -0.021 0.000 2.179 199 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 199 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 199 G C 0.339 175.225 174.900 -0.024 0.000 0.977 199 G CA 0.256 45.347 45.100 -0.015 0.000 0.641 199 G HN 0.474 nan 8.290 nan 0.000 0.533 203 G N 3.508 112.312 108.800 0.007 0.000 2.634 203 G HA2 0.603 4.563 3.960 0.001 0.000 0.255 203 G HA3 0.603 4.563 3.960 0.001 0.000 0.255 203 G C 0.350 175.267 174.900 0.028 0.000 1.205 203 G CA -0.103 45.015 45.100 0.031 0.000 0.884 203 G HN 0.889 nan 8.290 nan 0.000 0.549 204 A N -0.745 122.099 122.820 0.041 0.000 2.567 204 A HA 0.481 4.802 4.320 0.001 0.000 0.240 204 A C 1.711 179.311 177.584 0.027 0.000 1.053 204 A CA 1.328 53.386 52.037 0.035 0.000 0.755 204 A CB -0.543 18.478 19.000 0.034 0.000 0.978 204 A HN 2.638 nan 8.150 nan 0.000 0.507 205 G N 0.754 109.565 108.800 0.017 0.000 2.162 205 G HA2 0.128 4.088 3.960 0.001 0.000 0.260 205 G HA3 0.128 4.088 3.960 0.001 0.000 0.260 205 G C 0.584 175.486 174.900 0.002 0.000 0.976 205 G CA 0.569 45.676 45.100 0.012 0.000 0.655 205 G HN 2.273 nan 8.290 nan 0.000 0.533 206 A N -0.524 122.292 122.820 -0.006 0.000 2.477 206 A HA 0.653 4.974 4.320 0.001 0.000 0.246 206 A C 0.366 177.939 177.584 -0.019 0.000 1.078 206 A CA 0.570 52.593 52.037 -0.023 0.000 0.770 206 A CB 0.430 19.409 19.000 -0.035 0.000 1.011 206 A HN 0.327 nan 8.150 nan 0.000 0.494 207 K N 1.654 122.041 120.400 -0.022 0.000 2.307 207 K HA 0.623 4.944 4.320 0.001 0.000 0.263 207 K C -1.073 175.515 176.600 -0.020 0.000 0.973 207 K CA 0.183 56.461 56.287 -0.015 0.000 0.846 207 K CB 1.321 33.815 32.500 -0.010 0.000 1.100 207 K HN 0.579 nan 8.250 nan 0.000 0.438 208 I N 5.081 125.643 120.570 -0.014 0.000 2.410 208 I HA 0.382 4.553 4.170 0.001 0.000 0.286 208 I C -0.812 175.307 176.117 0.002 0.000 1.009 208 I CA -0.782 60.509 61.300 -0.014 0.000 1.111 208 I CB 0.960 38.948 38.000 -0.019 0.000 1.262 208 I HN 0.259 nan 8.210 nan 0.000 0.443 209 L N 5.577 126.799 121.223 -0.002 0.000 2.365 209 L HA 0.886 5.226 4.340 0.001 0.000 0.273 209 L C 0.471 177.331 176.870 -0.016 0.000 1.000 209 L CA -0.579 54.262 54.840 0.000 0.000 0.819 209 L CB 1.885 43.940 42.059 -0.008 0.000 1.284 209 L HN 0.872 nan 8.230 nan 0.000 0.418 210 G N 2.108 110.887 108.800 -0.035 0.000 2.756 210 G HA2 -0.258 3.702 3.960 0.001 0.000 0.678 210 G HA3 -0.258 3.702 3.960 0.001 0.000 0.678 210 G C -0.571 174.301 174.900 -0.046 0.000 1.349 210 G CA -0.608 44.453 45.100 -0.064 0.000 0.847 210 G HN 0.769 nan 8.290 nan 0.000 0.548 211 N N 0.598 119.264 118.700 -0.055 0.000 3.050 211 N HA 0.383 5.124 4.740 0.001 0.000 0.289 211 N C 0.529 176.027 175.510 -0.020 0.000 1.209 211 N CA 0.254 53.285 53.050 -0.031 0.000 1.154 211 N CB -0.852 37.613 38.487 -0.036 0.000 1.444 211 N HN 0.890 nan 8.380 nan 0.000 0.529 212 I N -2.103 118.458 120.570 -0.014 0.000 2.892 212 I HA 0.643 4.813 4.170 0.001 0.000 0.306 212 I C -0.299 175.810 176.117 -0.013 0.000 1.078 212 I CA -1.288 60.003 61.300 -0.015 0.000 1.032 212 I CB 1.987 39.976 38.000 -0.018 0.000 1.229 212 I HN -0.020 nan 8.210 nan 0.000 0.435 213 E N 2.991 123.181 120.200 -0.016 0.000 2.197 213 E HA 0.503 4.853 4.350 0.001 0.000 0.281 213 E C -1.475 175.110 176.600 -0.026 0.000 0.995 213 E CA -0.538 55.851 56.400 -0.018 0.000 0.808 213 E CB 1.729 31.419 29.700 -0.016 0.000 1.093 213 E HN 0.522 nan 8.360 nan 0.000 0.394 214 V N 4.902 124.797 119.914 -0.032 0.000 2.334 214 V HA 0.540 4.660 4.120 0.001 0.000 0.281 214 V C 0.746 176.807 176.094 -0.054 0.000 1.016 214 V CA -0.447 61.828 62.300 -0.042 0.000 0.832 214 V CB 1.256 33.053 31.823 -0.043 0.000 0.999 214 V HN 0.800 nan 8.190 nan 0.000 0.439 215 G N 4.433 113.193 108.800 -0.065 0.000 2.599 215 G HA2 0.363 4.324 3.960 0.001 0.000 0.264 215 G HA3 0.363 4.324 3.960 0.001 0.000 0.264 215 G C 0.203 175.015 174.900 -0.146 0.000 1.200 215 G CA -0.784 44.264 45.100 -0.088 0.000 0.896 215 G HN 0.861 nan 8.290 nan 0.000 0.536 216 R N -0.463 119.927 120.500 -0.183 0.000 2.623 216 R HA 0.363 4.704 4.340 0.001 0.000 0.271 216 R C 0.999 177.004 176.300 -0.491 0.000 1.043 216 R CA 0.320 56.274 56.100 -0.243 0.000 1.083 216 R CB 0.053 30.253 30.300 -0.168 0.000 0.974 216 R HN 1.446 nan 8.270 nan 0.000 0.436 217 G N 0.776 109.392 108.800 -0.306 0.000 2.189 217 G HA2 -0.353 3.607 3.960 0.001 0.000 0.267 217 G HA3 -0.353 3.607 3.960 0.001 0.000 0.267 217 G C 0.337 175.149 174.900 -0.146 0.000 0.975 217 G CA 0.260 45.210 45.100 -0.249 0.000 0.644 217 G HN 1.068 nan 8.290 nan 0.000 0.537 218 A N -0.281 122.450 122.820 -0.149 0.000 2.386 218 A HA 0.642 4.962 4.320 0.001 0.000 0.248 218 A C 0.545 178.109 177.584 -0.034 0.000 1.082 218 A CA 0.692 52.687 52.037 -0.071 0.000 0.789 218 A CB 0.591 19.546 19.000 -0.074 0.000 1.025 218 A HN 0.562 nan 8.150 nan 0.000 0.490 219 K N 1.779 122.171 120.400 -0.014 0.000 2.376 219 K HA 0.495 4.816 4.320 0.001 0.000 0.257 219 K C -1.429 175.152 176.600 -0.032 0.000 0.939 219 K CA -0.603 55.681 56.287 -0.005 0.000 0.809 219 K CB 0.784 33.302 32.500 0.030 0.000 1.121 219 K HN 0.550 nan 8.250 nan 0.000 0.425 220 I N 3.523 124.066 120.570 -0.046 0.000 2.330 220 I HA 0.247 4.417 4.170 0.001 0.000 0.289 220 I C 0.953 177.006 176.117 -0.107 0.000 1.001 220 I CA -0.581 60.665 61.300 -0.090 0.000 1.193 220 I CB 0.643 38.599 38.000 -0.074 0.000 1.345 220 I HN 0.703 nan 8.210 nan 0.000 0.461 221 G N 4.361 113.010 108.800 -0.252 0.000 2.527 221 G HA2 0.426 4.386 3.960 0.001 0.000 0.248 221 G HA3 0.426 4.386 3.960 0.001 0.000 0.248 221 G C 0.297 175.100 174.900 -0.161 0.000 1.231 221 G CA -0.328 44.579 45.100 -0.322 0.000 0.838 221 G HN 0.846 nan 8.290 nan 0.000 0.570 222 A N 0.079 122.963 122.820 0.107 0.000 2.555 222 A HA 0.487 4.808 4.320 0.001 0.000 0.233 222 A C 1.804 179.426 177.584 0.064 0.000 1.060 222 A CA 1.307 53.410 52.037 0.111 0.000 0.759 222 A CB -0.380 18.728 19.000 0.180 0.000 0.995 222 A HN 2.647 nan 8.150 nan 0.000 0.506 223 G N 1.390 110.207 108.800 0.029 0.000 2.189 223 G HA2 -0.243 3.717 3.960 0.001 0.000 0.267 223 G HA3 -0.243 3.717 3.960 0.001 0.000 0.267 223 G C 0.576 175.457 174.900 -0.032 0.000 0.975 223 G CA 0.663 45.774 45.100 0.018 0.000 0.644 223 G HN 1.245 nan 8.290 nan 0.000 0.537 224 S N -1.136 114.510 115.700 -0.091 0.000 2.593 224 S HA 0.497 4.968 4.470 0.001 0.000 0.269 224 S C 0.337 174.897 174.600 -0.067 0.000 1.334 224 S CA 0.033 58.162 58.200 -0.118 0.000 1.015 224 S CB 2.149 65.245 63.200 -0.174 0.000 0.912 224 S HN 0.735 nan 8.310 nan 0.000 0.541 225 V N 3.026 122.905 119.914 -0.059 0.000 2.340 225 V HA 0.248 4.369 4.120 0.001 0.000 0.277 225 V C -0.633 175.435 176.094 -0.043 0.000 1.017 225 V CA -0.598 61.678 62.300 -0.039 0.000 0.820 225 V CB 1.301 33.109 31.823 -0.026 0.000 1.028 225 V HN 0.658 nan 8.190 nan 0.000 0.436 226 V N 6.749 126.637 119.914 -0.043 0.000 2.348 226 V HA 0.320 4.441 4.120 0.001 0.000 0.270 226 V C 0.807 176.883 176.094 -0.030 0.000 1.037 226 V CA -0.014 62.261 62.300 -0.042 0.000 0.872 226 V CB 1.309 33.104 31.823 -0.047 0.000 1.002 226 V HN 0.736 nan 8.190 nan 0.000 0.464 227 L N 3.426 124.633 121.223 -0.028 0.000 2.638 227 L HA 0.342 4.682 4.340 0.001 0.000 0.232 227 L C 0.756 177.612 176.870 -0.022 0.000 1.099 227 L CA 0.399 55.225 54.840 -0.023 0.000 0.883 227 L CB 0.220 42.266 42.059 -0.021 0.000 1.136 227 L HN 0.613 nan 8.230 nan 0.000 0.492 228 Q N -0.053 119.733 119.800 -0.024 0.000 2.423 228 Q HA 0.414 4.755 4.340 0.001 0.000 0.278 228 Q C -2.479 173.507 176.000 -0.022 0.000 1.097 228 Q CA -2.100 53.691 55.803 -0.021 0.000 0.809 228 Q CB 2.259 30.986 28.738 -0.019 0.000 1.391 228 Q HN -0.193 nan 8.270 nan 0.000 0.428 229 P HA -0.019 nan 4.420 nan 0.000 0.265 229 P C -0.969 176.317 177.300 -0.022 0.000 1.187 229 P CA 0.094 63.182 63.100 -0.020 0.000 0.766 229 P CB 0.437 32.128 31.700 -0.016 0.000 0.820 230 V N 5.761 125.659 119.914 -0.027 0.000 2.384 230 V HA 0.303 4.424 4.120 0.001 0.000 0.287 230 V C -2.039 174.038 176.094 -0.028 0.000 1.020 230 V CA -1.944 60.338 62.300 -0.029 0.000 0.850 230 V CB 1.381 33.181 31.823 -0.038 0.000 0.987 230 V HN 0.510 nan 8.190 nan 0.000 0.436 231 P HA 0.253 nan 4.420 nan 0.000 0.272 231 P C -2.677 174.606 177.300 -0.029 0.000 1.230 231 P CA -1.492 61.600 63.100 -0.013 0.000 0.788 231 P CB -0.175 31.529 31.700 0.006 0.000 0.949 232 P HA -0.065 nan 4.420 nan 0.000 0.265 232 P C -0.164 177.107 177.300 -0.047 0.000 1.187 232 P CA 0.885 63.903 63.100 -0.137 0.000 0.766 232 P CB -0.215 31.430 31.700 -0.092 0.000 0.820 233 H N -2.177 116.895 119.070 0.004 0.000 2.826 233 H HA -0.123 4.433 4.556 0.001 0.000 0.306 233 H C -0.125 175.208 175.328 0.008 0.000 1.235 233 H CA 1.027 57.079 56.048 0.007 0.000 1.150 233 H CB -2.145 27.622 29.762 0.008 0.000 1.409 233 H HN 0.359 nan 8.280 nan 0.000 0.420 234 T N 0.213 114.801 114.554 0.057 0.000 2.901 234 T HA 0.496 4.847 4.350 0.001 0.000 0.293 234 T C 0.128 174.841 174.700 0.021 0.000 1.084 234 T CA -0.335 61.789 62.100 0.041 0.000 1.008 234 T CB 2.452 71.334 68.868 0.023 0.000 1.170 234 T HN 0.184 nan 8.240 nan 0.000 0.509 235 T N 2.024 116.591 114.554 0.022 0.000 2.792 235 T HA 0.734 5.084 4.350 0.001 0.000 0.280 235 T C -0.800 173.886 174.700 -0.023 0.000 0.990 235 T CA -0.532 61.574 62.100 0.010 0.000 0.960 235 T CB 1.265 70.165 68.868 0.052 0.000 0.939 235 T HN 0.730 nan 8.240 nan 0.000 0.439 236 A N 2.273 125.049 122.820 -0.073 0.000 2.355 236 A HA 0.989 5.309 4.320 0.001 0.000 0.317 236 A C -0.519 176.927 177.584 -0.231 0.000 1.094 236 A CA -0.747 51.224 52.037 -0.110 0.000 0.764 236 A CB 1.175 20.122 19.000 -0.087 0.000 1.230 236 A HN 1.170 nan 8.150 nan 0.000 0.448 237 A N 0.700 123.367 122.820 -0.255 0.000 2.612 237 A HA 0.994 5.315 4.320 0.001 0.000 0.293 237 A C -0.017 177.426 177.584 -0.234 0.000 1.075 237 A CA 0.078 51.839 52.037 -0.461 0.000 0.680 237 A CB 0.960 19.428 19.000 -0.886 0.000 1.279 237 A HN 2.893 nan 8.150 nan 0.000 0.411 238 G N -1.476 107.203 108.800 -0.203 0.000 2.515 238 G HA2 0.456 4.417 3.960 0.001 0.000 0.686 238 G HA3 0.456 4.417 3.960 0.001 0.000 0.686 238 G C -1.180 173.686 174.900 -0.056 0.000 1.274 238 G CA -0.252 44.806 45.100 -0.070 0.000 0.874 238 G HN 1.783 nan 8.290 nan 0.000 0.631 239 V N 3.299 123.201 119.914 -0.020 0.000 2.305 239 V HA 0.550 4.671 4.120 0.001 0.000 0.275 239 V C -0.983 175.105 176.094 -0.009 0.000 1.020 239 V CA -0.796 61.494 62.300 -0.015 0.000 0.811 239 V CB 0.843 32.664 31.823 -0.004 0.000 1.031 239 V HN 0.897 nan 8.190 nan 0.000 0.439 240 P HA 0.599 nan 4.420 nan 0.000 0.276 240 P C -0.344 176.936 177.300 -0.034 0.000 1.261 240 P CA -0.380 62.706 63.100 -0.023 0.000 0.800 240 P CB 1.204 32.893 31.700 -0.018 0.000 1.066 241 A N 1.421 124.212 122.820 -0.048 0.000 2.340 241 A HA 0.539 4.860 4.320 0.001 0.000 0.268 241 A C 0.595 178.150 177.584 -0.049 0.000 1.100 241 A CA -0.495 51.502 52.037 -0.068 0.000 0.803 241 A CB 0.191 19.137 19.000 -0.090 0.000 1.043 241 A HN 0.719 nan 8.150 nan 0.000 0.488 242 R N 1.018 121.489 120.500 -0.048 0.000 2.888 242 R HA 0.646 4.986 4.340 0.001 0.000 0.264 242 R C -1.242 175.039 176.300 -0.032 0.000 1.045 242 R CA -0.971 55.111 56.100 -0.030 0.000 0.962 242 R CB 0.639 30.931 30.300 -0.013 0.000 1.210 242 R HN 0.355 nan 8.270 nan 0.000 0.479 243 I N 3.068 123.627 120.570 -0.017 0.000 2.505 243 I HA -0.010 4.160 4.170 0.001 0.000 0.287 243 I C 1.293 177.414 176.117 0.007 0.000 1.104 243 I CA -0.298 60.997 61.300 -0.008 0.000 1.387 243 I CB 0.944 38.944 38.000 0.001 0.000 1.404 243 I HN 0.700 nan 8.210 nan 0.000 0.528 244 V N 3.484 123.409 119.914 0.017 0.000 3.528 244 V HA 0.773 4.894 4.120 0.001 0.000 0.294 244 V C 0.649 176.775 176.094 0.055 0.000 1.404 244 V CA 0.553 62.879 62.300 0.044 0.000 1.065 244 V CB 0.024 31.892 31.823 0.075 0.000 0.904 244 V HN 0.891 nan 8.190 nan 0.000 0.435 245 G N 0.693 109.521 108.800 0.047 0.000 2.327 245 G HA2 0.421 4.381 3.960 0.001 0.000 0.291 245 G HA3 0.421 4.381 3.960 0.001 0.000 0.291 245 G C -1.585 173.346 174.900 0.051 0.000 1.290 245 G CA -0.369 44.763 45.100 0.053 0.000 0.857 245 G HN 0.638 nan 8.290 nan 0.000 0.520 246 K N 0.077 120.510 120.400 0.055 0.000 2.422 246 K HA 0.748 5.068 4.320 0.001 0.000 0.251 246 K C -2.925 173.715 176.600 0.067 0.000 0.933 246 K CA -1.587 54.737 56.287 0.061 0.000 0.798 246 K CB 2.762 35.296 32.500 0.056 0.000 1.238 246 K HN 0.322 nan 8.250 nan 0.000 0.428 247 P HA 0.048 nan 4.420 nan 0.000 0.269 247 P C -0.474 176.865 177.300 0.065 0.000 1.215 247 P CA -0.178 62.969 63.100 0.078 0.000 0.780 247 P CB 0.526 32.279 31.700 0.087 0.000 0.898 248 D N -0.883 119.553 120.400 0.059 0.000 2.312 248 D HA -0.034 4.606 4.640 0.001 0.000 0.211 248 D C 0.644 176.967 176.300 0.039 0.000 0.964 248 D CA 1.079 55.105 54.000 0.043 0.000 0.877 248 D CB 0.056 40.881 40.800 0.042 0.000 0.924 248 D HN 0.408 nan 8.370 nan 0.000 0.515 249 S N -0.725 115.006 115.700 0.052 0.000 2.648 249 S HA 0.268 4.738 4.470 0.001 0.000 0.305 249 S C 0.547 175.195 174.600 0.079 0.000 1.094 249 S CA -0.868 57.361 58.200 0.049 0.000 0.983 249 S CB 2.710 65.937 63.200 0.045 0.000 1.101 249 S HN -0.202 nan 8.310 nan 0.000 0.514 250 D N 0.604 121.046 120.400 0.069 0.000 2.144 250 D HA -0.035 4.605 4.640 0.001 0.000 0.200 250 D C 0.092 176.503 176.300 0.185 0.000 0.978 250 D CA 1.163 55.239 54.000 0.127 0.000 0.833 250 D CB 0.115 40.953 40.800 0.063 0.000 0.961 250 D HN 0.559 nan 8.370 nan 0.000 0.470 251 K N -0.292 120.167 120.400 0.098 0.000 2.624 251 K HA 0.218 4.539 4.320 0.001 0.000 0.200 251 K C -2.149 174.477 176.600 0.043 0.000 1.036 251 K CA -1.490 54.835 56.287 0.062 0.000 1.029 251 K CB 2.086 34.613 32.500 0.045 0.000 1.317 251 K HN -0.038 nan 8.250 nan 0.000 0.555 252 P HA -0.210 nan 4.420 nan 0.000 0.221 252 P C 0.415 177.727 177.300 0.019 0.000 1.145 252 P CA 0.846 63.967 63.100 0.034 0.000 0.795 252 P CB 0.112 31.834 31.700 0.036 0.000 0.775 258 Q N 1.316 121.019 119.800 -0.162 0.000 2.425 258 Q HA 0.059 4.399 4.340 0.001 0.000 0.204 258 Q C -0.074 175.886 176.000 -0.068 0.000 0.933 258 Q CA 0.339 56.080 55.803 -0.104 0.000 0.939 258 Q CB -0.041 28.607 28.738 -0.150 0.000 1.044 258 Q HN 0.588 nan 8.270 nan 0.000 0.513 259 H N 0.462 119.556 119.070 0.040 0.000 2.815 259 H HA 0.083 4.640 4.556 0.001 0.000 0.350 259 H C -0.495 174.892 175.328 0.099 0.000 1.080 259 H CA -0.073 55.957 56.048 -0.030 0.000 1.433 259 H CB 0.152 29.894 29.762 -0.034 0.000 1.432 259 H HN -0.004 nan 8.280 nan 0.000 0.592 260 F N 1.618 121.650 119.950 0.137 0.000 2.646 260 F HA 0.375 4.902 4.527 0.001 0.000 0.364 260 F C -0.383 175.453 175.800 0.061 0.000 1.137 260 F CA -1.092 56.954 58.000 0.076 0.000 1.085 260 F CB 0.639 39.665 39.000 0.045 0.000 1.331 260 F HN 0.466 nan 8.300 nan 0.000 0.472 261 N N 1.560 120.374 118.700 0.190 0.000 2.240 261 N HA 0.496 5.236 4.740 0.001 0.000 0.240 261 N C 0.278 175.854 175.510 0.111 0.000 1.277 261 N CA 0.054 53.175 53.050 0.119 0.000 0.873 261 N CB 1.411 39.920 38.487 0.038 0.000 1.222 261 N HN 1.073 nan 8.380 nan 0.000 0.507 262 G N 0.000 108.887 108.800 0.145 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 262 G CA 0.000 45.165 45.100 0.108 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925